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Compound Detail

CHEMBL466370

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CC(=O)OC/C=C(\OC(C)=O)C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466370
Phase Preclinical
Structure Type MOL
InChI Key YQDABKGPQPEEJJ-WTKPLQERSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
0.59
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12O5
MW 200.19
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.68

Activity Summary

IC50 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 49000.0 nM 4.31 Antioxidant activity against TPA-induced ROS production in human HL60 cells by 2... 12762791

Literature References

PubMed DOI Target Context # Activities
12762791 10.1021/np0204038 HL-60 1
12762791 10.1021/np0204038 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine